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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:58 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040903

Secondary Accession Numbers

HMDB40903

Metabolite Identification

Common Name

Ipomeabisfuran

Description

Ipomeabisfuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Ipomeabisfuran has been detected, but not quantified in, potatos (Solanum tuberosum) and root vegetables. This could make ipomeabisfuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ipomeabisfuran.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040903
     RDKit          3D
Ipomeabisfuran
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    1.6003   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    1.0559   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3988    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.6990    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0826   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0369   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.0571   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4641    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.0862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.6421   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2606    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.7132   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    2.0914   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    2.5726   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    1.5479   -1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.4148   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    0.1068   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.1162   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.6597   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.0338    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.4092   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    2.1127    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.8453   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -2.0802   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6108    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.1212    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -2.0845    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.1023   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -3.0681   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -2.3139    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -1.7121   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.3129    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.6977    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    3.6088   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.5919   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.3660   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
  5 18  2  0
 18  2  1  0
 17  7  1  0
 16 12  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
M  END


  Mrv0541 05061312142D          

 18 20  0  0  0  0            999 V2000
   -0.4417    6.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6362    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    4.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4062    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3036    0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    5.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040903

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3

> <INCHI_KEY>
LMSPQIDVRZANSJ-UHFFFAOYSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.11600504749766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.1532772373333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1001597530725076

> <JCHEM_POLAR_SURFACE_AREA>
35.510000000000005

> <JCHEM_REFRACTIVITY>
68.56820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0040903
     RDKit          3D
Ipomeabisfuran
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    1.6003   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    1.0559   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3988    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.6990    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0826   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0369   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.0571   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4641    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.0862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.6421   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2606    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.7132   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    2.0914   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    2.5726   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    1.5479   -1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.4148   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    0.1068   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.1162   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.6597   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.0338    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.4092   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    2.1127    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.8453   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -2.0802   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6108    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.1212    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -2.0845    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.1023   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -3.0681   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -2.3139    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -1.7121   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.3129    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.6977    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    3.6088   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.5919   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.3660   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
  5 18  2  0
 18  2  1  0
 17  7  1  0
 16 12  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.825  12.912   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.885   7.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.070   2.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.609   5.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.546   1.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.395  10.202   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.825   7.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.765  10.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.054   1.266   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.300  11.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.530   2.731   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.300   8.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.625   3.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.855   6.346   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.300   0.361   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.765   9.432   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.101   5.441   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   15                                                            
CONECT    3    5   14                                                       
CONECT    4    6   12                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7   11   13                                                       
CONECT    8   13   15                                                       
CONECT    9   11   17                                                       
CONECT   10   12   16                                                       
CONECT   11    1    7    9                                                  
CONECT   12    4   10   14                                                  
CONECT   13    7    8   17                                                  
CONECT   14    3   12   18                                                  
CONECT   15    2    5    8   18                                             
CONECT   16    6   10                                                       
CONECT   17    9   13                                                       
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0040903
HETATM    1  C1  UNL     1       5.385   1.600  -0.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.017   1.056  -0.124  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.121   1.399   0.865  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.017   0.699   0.679  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.098  -0.083  -0.349  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.118  -1.037  -0.931  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.166  -1.057  -0.154  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.062  -1.464   1.264  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.073  -2.086  -0.802  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.433  -1.642  -0.325  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.184  -0.261   0.177  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.208   0.713  -0.247  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.152   2.091  -0.216  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.345   2.573  -0.714  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.098   1.548  -1.036  1.00  0.00           O  
HETATM   16  C14 UNL     1      -4.450   0.415  -0.770  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.903   0.107  -0.290  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.363   0.116  -0.892  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.452   2.660  -0.006  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.119   1.034   0.346  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.710   1.409  -1.339  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.292   2.113   1.651  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.970  -0.845  -1.997  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.543  -2.080  -0.863  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.281  -0.611   1.945  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.730  -2.121   1.644  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.005  -2.085   1.277  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.989  -2.102  -1.897  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.796  -3.068  -0.353  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.837  -2.314   0.468  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.122  -1.712  -1.176  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.089  -0.313   1.291  1.00  0.00           H  
HETATM   33  H15 UNL     1      -2.326   2.698   0.134  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.625   3.609  -0.826  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.815  -0.592  -0.928  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.788  -0.366  -1.761  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4   22
CONECT    4    5
CONECT    5    6   18   18
CONECT    6    7   23   24
CONECT    7    8    9   17
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   17   32
CONECT   12   13   16   16
CONECT   13   14   14   33
CONECT   14   15   34
CONECT   15   16
CONECT   16   35
CONECT   18   36
END

HMDB0040903
     RDKit          3D
Ipomeabisfuran
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.3846    1.6003   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    1.0559   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3988    0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    0.6990    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -0.0826   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175   -1.0369   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -1.0571   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -1.4641    1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -2.0862   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.6421   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -0.2606    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083    0.7132   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    2.0914   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    2.5726   -0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981    1.5479   -1.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    0.4148   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029    0.1068   -0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.1162   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    2.6597   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    1.0338    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.4092   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    2.1127    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.8453   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -2.0802   -0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6108    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -2.1212    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -2.0845    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -2.1023   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -3.0681   -0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -2.3139    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222   -1.7121   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.3129    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    2.6977    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6254    3.6088   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146   -0.5919   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -0.3660   -1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
  5 18  2  0
 18  2  1  0
 17  7  1  0
 16 12  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,4,5-tetrahydro-5-Methyl-5-[(4-methyl-2-furanyl)methyl]-2,3'-bifuran, 9ci	HMDB

Chemical Formula

C₁₅H₁₈O₃

Average Molecular Weight

246.3016

Monoisotopic Molecular Weight

246.125594442

IUPAC Name

2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

Traditional Name

2-{[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl}-4-methylfuran

CAS Registry Number

92541-62-3

SMILES

CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1

InChI Identifier

InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3

InChI Key

LMSPQIDVRZANSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Tetrahydrofuran
Furan
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040903)

Cellular substructure

Membrane (HMDB: HMDB0040903)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040903)

Source

Exogenous

Food

Food (HMDB: HMDB0040903)

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040903)

Not Available

Nutrient (HMDB: HMDB0040903)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.15	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.57 m³·mol⁻¹	ChemAxon
Polarizability	27.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.736	31661259
DarkChem	[M-H]-	156.807	31661259
DeepCCS	[M+H]+	165.338	30932474
DeepCCS	[M-H]-	162.98	30932474
DeepCCS	[M-2H]-	195.866	30932474
DeepCCS	[M+Na]+	171.431	30932474
AllCCS	[M+H]+	158.6	32859911
AllCCS	[M+H-H2O]+	154.6	32859911
AllCCS	[M+NH4]+	162.4	32859911
AllCCS	[M+Na]+	163.5	32859911
AllCCS	[M-H]-	164.5	32859911
AllCCS	[M+Na-2H]-	164.4	32859911
AllCCS	[M+HCOO]-	164.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ipomeabisfuran	CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1	2314.4	Standard polar	33892256
Ipomeabisfuran	CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1	1748.2	Standard non polar	33892256
Ipomeabisfuran	CC1=COC(CC2(C)CCC(O2)C2=COC=C2)=C1	1743.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeabisfuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abd-6910000000-53591e7276f3dc1b3b5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeabisfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ipomeabisfuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 10V, Positive-QTOF	splash10-0002-1590000000-0d10f63ce418bb986319	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 20V, Positive-QTOF	splash10-0002-5960000000-a476e61965543b46e606	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 40V, Positive-QTOF	splash10-0udi-9400000000-9dc0b8f224ec42a5c70c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 10V, Negative-QTOF	splash10-0002-1190000000-8de00b9e73da6cbed3b8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 20V, Negative-QTOF	splash10-00kb-9380000000-6189f1b56ace00c3a6ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 40V, Negative-QTOF	splash10-014i-9710000000-0bb7597c5d12b69b0ff9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 10V, Positive-QTOF	splash10-0002-0390000000-f13caefd05bd832d58dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 20V, Positive-QTOF	splash10-002k-4980000000-6d74af163d5e76511b6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 40V, Positive-QTOF	splash10-000b-8910000000-dca64072568e760d55c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 10V, Negative-QTOF	splash10-0002-0090000000-41af8faad5130e92a7b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 20V, Negative-QTOF	splash10-0002-2490000000-50f3d31544c19b305615	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ipomeabisfuran 40V, Negative-QTOF	splash10-01ba-7940000000-8f9ce0f25802b6cd4dbf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020739

KNApSAcK ID

C00058270

Chemspider ID

514549

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

591897

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ipomeabisfuran (HMDB0040903)

MOL for HMDB0040903 (Ipomeabisfuran)

3D MOL for HMDB0040903 (Ipomeabisfuran)

3D SDF for HMDB0040903 (Ipomeabisfuran)

3D-SDF for HMDB0040903 (Ipomeabisfuran)

PDB for HMDB0040903 (Ipomeabisfuran)

3D PDB for HMDB0040903 (Ipomeabisfuran)

SMILES for HMDB0040903 (Ipomeabisfuran)

INCHI for HMDB0040903 (Ipomeabisfuran)

Structure for HMDB0040903 (Ipomeabisfuran)

3D Structure for HMDB0040903 (Ipomeabisfuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra